PubChemLite - O-methylpsychotrine (C29H38N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC

InChI

InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1

InChIKey

FBRKYRSUSJWLHH-HMHJJOSWSA-N

Compound name

(2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.29045	224.2
[M+Na]+	501.27239	228.6
[M-H]-	477.27589	228.6
[M+NH4]+	496.31699	231.7
[M+K]+	517.24633	223.1
[M+H-H2O]+	461.28043	210.8
[M+HCOO]-	523.28137	232.1
[M+CH3COO]-	537.29702	229.4
[M+Na-2H]-	499.25784	222.1
[M]+	478.28262	225.9
[M]-	478.28372	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.29045

224.2

[M+Na]+

501.27239

228.6

[M-H]-

477.27589

228.6

[M+NH4]+

496.31699

231.7

[M+K]+

517.24633

223.1

[M+H-H2O]+

461.28043

210.8

[M+HCOO]-

523.28137

232.1

[M+CH3COO]-

537.29702

229.4

[M+Na-2H]-

499.25784

222.1

[M]+

478.28262

225.9

[M]-

478.28372

225.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

O-methylpsychotrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe